CID 141350372

Methyl 4-(acetylamino)-5-(ethylsulfonyl)-2-methoxybenzoate

Structural Information

Molecular Formula
C13H17NO6S
SMILES
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)OC)OC)NC(=O)C
InChI
InChI=1S/C13H17NO6S/c1-5-21(17,18)12-6-9(13(16)20-4)11(19-3)7-10(12)14-8(2)15/h6-7H,5H2,1-4H3,(H,14,15)
InChIKey
NOPALXAZCYDHGO-UHFFFAOYSA-N
Compound name
methyl 4-acetamido-5-ethylsulfonyl-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07767 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08495 167.0
[M+Na]+ 338.06689 174.3
[M-H]- 314.07039 171.0
[M+NH4]+ 333.11149 181.7
[M+K]+ 354.04083 172.8
[M+H-H2O]+ 298.07493 160.4
[M+HCOO]- 360.07587 184.1
[M+CH3COO]- 374.09152 205.7
[M+Na-2H]- 336.05234 167.9
[M]+ 315.07712 174.6
[M]- 315.07822 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.